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OAKWOOD-ZINC02599620

 MMsINC code: MMs02547367
Type: Ionized
Formula: C24H26N4+2
SMILES:   [nH+]1c2n(C=CC=C2)c(CN2CC[NH2+]CC2)c1-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H24N4/c1-2-6-19(7-3-1)20-9-11-21(12-10-20)24-22(18-27-16-13-25-14-17-27)28-15-5-4-8-23(28)26-24/h1-12,15,25H,13-14,16-18H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.5 g/mol  logS: -5.32865  SlogP: 2.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812417  Sterimol/B1: 3.83612  Sterimol/B2: 4.16134  Sterimol/B3: 5.13212
  Sterimol/B4: 7.28364  Sterimol/L: 17.6648 
 
 Surface and Volume Properties
  Accessible surface: 670.785  Positive charged surface: 478.357  Negative charged surface: 187.028  Volume: 387.125
  Hydrophobic surface: 568.654  Hydrophilic surface: 102.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02547364
OAKWOOD-ZINC02599620